2-(4-chlorophenyl)sulfanyl-3-(2-methoxyphenyl)propanoic acid

C16H15ClO3S — CID 133240981

IUPAC2-(4-chlorophenyl)sulfanyl-3-(2-methoxyphenyl)propanoic acid
SMILESCOc1ccccc1CC(Sc1ccc(Cl)cc1)C(=O)O
InChIInChI=1S/C16H15ClO3S/c1-20-14-5-3-2-4-11(14)10-15(16(18)19)21-13-8-6-12(17)7-9-13/h2-9,15H,10H2,1H3,(H,18,19)
InChIKeyDXDIHXYGRRHFJZ-UHFFFAOYSA-N
MW322.81 g/mol
LogP4.14
Rot. Bonds6

About 2-(4-chlorophenyl)sulfanyl-3-(2-methoxyphenyl)propanoic acid

2-(4-chlorophenyl)sulfanyl-3-(2-methoxyphenyl)propanoic acid (PubChem CID 133240981) has the molecular formula C16H15ClO3S and a molecular weight of 322.81 g/mol. Its IUPAC name is 2-(4-chlorophenyl)sulfanyl-3-(2-methoxyphenyl)propanoic acid.

Molecular Properties

Compound Name2-(4-chlorophenyl)sulfanyl-3-(2-methoxyphenyl)propanoic acid
PubChem CID133240981
Molecular FormulaC16H15ClO3S
Molecular Weight322.81 g/mol
Exact Mass322.04
IUPAC Name2-(4-chlorophenyl)sulfanyl-3-(2-methoxyphenyl)propanoic acid
SMILESCOc1ccccc1CC(Sc1ccc(Cl)cc1)C(=O)O
InChIInChI=1S/C16H15ClO3S/c1-20-14-5-3-2-4-11(14)10-15(16(18)19)21-13-8-6-12(17)7-9-13/h2-9,15H,10H2,1H3,(H,18,19)
InChIKeyDXDIHXYGRRHFJZ-UHFFFAOYSA-N
XLogP4.14
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.81
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

Cyto11B8
CID 2745251
3-(4-Chlorophenyl)sulfanyl-1-(4-methoxyphenyl)propan-1-one
CID 4346596
1-[3-[(4-Chlorophenyl)sulfanylmethyl]-4-methoxyphenyl]ethanone
CID 2803527
2-(4-Chloro-3-methoxyphenyl)sulfanyl-2-(4-fluorophenyl)acetic acid
CID 20304878
2-[3-Chloro-5-[4-ethylsulfanyl-2-(trifluoromethyl)phenoxy]phenyl]acetic acid
CID 143434490
methyl 6-chloro-2-(4-methoxyphenyl)-2H-thiochromene-3-carboxylate
CID 135030896
2-(5-Chloro-2-methoxyphenyl)-2-phenylsulfanylacetic acid
CID 155933420
ethyl 6-chloro-4-phenylsulfanyl-2-(trifluoromethyl)-4H-chromene-3-carboxylate
CID 102580177
2-Chloro-5-[(5-fluoro-2-methoxyphenyl)methylsulfanyl]benzoic acid
CID 104065974
Methyl 2-(2-chlorophenyl)sulfanyl-2-(3-methoxyphenyl)penta-3,4-dienoate
CID 23248187
2-(4-Chlorophenyl)sulfanyl-4-(4-methoxyphenyl)-4-oxobutanoic acid
CID 10383272
{2-[(4-Chloro-3-methoxyphenyl)sulfanyl]phenyl}acetic acid
CID 12374613

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)sulfanyl-3-(2-methoxyphenyl)propanoic acid?
The IUPAC name of 2-(4-chlorophenyl)sulfanyl-3-(2-methoxyphenyl)propanoic acid (CID 133240981) is 2-(4-chlorophenyl)sulfanyl-3-(2-methoxyphenyl)propanoic acid.
What is the SMILES notation for 2-(4-chlorophenyl)sulfanyl-3-(2-methoxyphenyl)propanoic acid?
The canonical SMILES for 2-(4-chlorophenyl)sulfanyl-3-(2-methoxyphenyl)propanoic acid is COc1ccccc1CC(Sc1ccc(Cl)cc1)C(=O)O.
What is the InChIKey of 2-(4-chlorophenyl)sulfanyl-3-(2-methoxyphenyl)propanoic acid?
The InChIKey is DXDIHXYGRRHFJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClO3S/c1-20-14-5-3-2-4-11(14)10-15(16(18)19)21-13-8-6-12(17)7-9-13/h2-9,15H,10H2,1H3,(H,18,19).
What are the key properties of 2-(4-chlorophenyl)sulfanyl-3-(2-methoxyphenyl)propanoic acid?
2-(4-chlorophenyl)sulfanyl-3-(2-methoxyphenyl)propanoic acid has a molecular weight of 322.81 g/mol, XLogP of 4.14, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)sulfanyl-3-(2-methoxyphenyl)propanoic acid is sourced from PubChem (CID 133240981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).